(phenylmethyl) 2-[6-tert-butyl-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylethanoate

Systemtic Name: (phenylmethyl) 2-[6-tert-butyl-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylethanoate Openeye Name: benzyl 2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridyl]sulfanyl]acetate CAS Name: 2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]thio]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[6-tert-butyl-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetate Traditional Name: 2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridyl]thio]acetic acid benzyl ester Formula: C20H19F3N2O2S MolecularWeight: 408.43727

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=NC(=C(C(=C1)C(F)(F)F)C#N)SCC(=O)OCC2=CC=CC=C2

Isomeric SMILES

CC(C)(C)C1=NC(=C(C(=C1)C(F)(F)F)C#N)SCC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C20H19F3N2O2S/c1-19(2,3)16-9-15(20(21,22)23)14(10-24)18(25-16)28-12-17(26)27-11-13-7-5-4-6-8-13/h4-9H,11-12H2,1-3H3